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Ac6Pm2Tm

Alexandria ALEX

Alex-ID: agm005641618 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac6Pm2Tm
Alex-ID
agm005641618
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
742.67
ų
Cell a
10.2010
Å
Cell b
6.7158
Å
Cell c
10.8412
Å
α angle
90.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pm2Tm
Ac
12.00 · 66.7%
Pm
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
0.1389
eV/atom
Corrected total energy
-74.7463
eV
Raw total energy
-74.7463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
29.0846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_832_spg14

Decomposition

PmTm2 Ac Pm

Computed at

2023-07-09 06:32:36.261902

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641618).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005641618
data_agm005641618
_cell_length_a     10.20098
_cell_length_b     6.71575
_cell_length_c     10.84124
_cell_angle_alpha  90.56643
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       742.66741
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.28810 0.35303 0.64766 1.00000
  Ac2 Ac 0.38054 0.34948 0.29462 1.00000
  Ac3 Ac 0.15466 0.35130 0.98303 1.00000
  Ac4 Ac 0.65466 0.14870 0.51697 1.00000
  Ac5 Ac 0.88054 0.15052 0.20538 1.00000
  Ac6 Ac 0.78810 0.14697 0.85234 1.00000
  Ac7 Ac 0.71190 0.64697 0.35234 1.00000
  Ac8 Ac 0.61946 0.65052 0.70538 1.00000
  Ac9 Ac 0.84534 0.64870 0.01697 1.00000
  Ac10 Ac 0.34534 0.85130 0.48303 1.00000
  Ac11 Ac 0.11946 0.84948 0.79462 1.00000
  Ac12 Ac 0.21190 0.85303 0.14766 1.00000
  Pm1 Pm 0.56747 0.98709 0.13748 1.00000
  Pm2 Pm 0.06747 0.51291 0.36252 1.00000
  Pm3 Pm 0.93253 0.48709 0.63748 1.00000
  Pm4 Pm 0.43253 0.01291 0.86252 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
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